(2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid

C11H18N4O2 — CID 56720914

IUPAC(2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid
SMILESCCCCc1cn([C@@H]2CN[C@H](C(=O)O)C2)nn1
InChIInChI=1S/C11H18N4O2/c1-2-3-4-8-7-15(14-13-8)9-5-10(11(16)17)12-6-9/h7,9-10,12H,2-6H2,1H3,(H,16,17)/t9-,10-/m0/s1
InChIKeyOEXBDPMHFODCHX-UWVGGRQHSA-N
MW238.29 g/mol
LogP0.61
Rot. Bonds5

About (2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid (PubChem CID 56720914) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is (2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid
PubChem CID56720914
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name(2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid
SMILESCCCCc1cn([C@@H]2CN[C@H](C(=O)O)C2)nn1
InChIInChI=1S/C11H18N4O2/c1-2-3-4-8-7-15(14-13-8)9-5-10(11(16)17)12-6-9/h7,9-10,12H,2-6H2,1H3,(H,16,17)/t9-,10-/m0/s1
InChIKeyOEXBDPMHFODCHX-UWVGGRQHSA-N
XLogP0.61
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid (CID 56720914) is (2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid is CCCCc1cn([C@@H]2CN[C@H](C(=O)O)C2)nn1.
What is the InChIKey of (2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is OEXBDPMHFODCHX-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-2-3-4-8-7-15(14-13-8)9-5-10(11(16)17)12-6-9/h7,9-10,12H,2-6H2,1H3,(H,16,17)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56720914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).